1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
Basic information
- CAS
35044-59-8- Standard SMILES
CCOC(=O)C1=C(C)C=CCC1(C)C- InChIKey
KYEZYLFPHRVFBF-UHFFFAOYSA-N- Molecular formula
- C12H18O2
- Average molar mass
- 194.27 g/mol
- Monoisotopic mass
- 194.13067981
Names & identifiers
- Preferred name
- 1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
- IUPAC
- ethyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
- English name
- ethyl 2,6,6-trimethylcyclohexa-1,3-ene-1-carboxylate
- Molecular formula
- C12H18O2
- Molecular weight
- 194.27
Names & synonyms
Ethyl safranate1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester35044-59-8ethyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylateFZ10F6BJB5Ethyl beta-safranateEINECS 252-335-9UNII-FZ10F6BJB5ETHYL .BETA.-SAFRANATEDTXSID6067884EC 252-335-9Ethyl 2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxylate
Show more names
Ethyl Safranate 8802603Ethyl-2,6,6-trimethylcyclohexa-1,3-en-1-carboxylat2,2,6-Trimethyl-2,3-dihydrobenzoic acid ethyl esterethyl 2,6,6-triMethylcyclohexa-1,3-dienecarboxylateEthyl2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxylate2,6,6-Trimethyl-1,3-cyclohexadiene-1-carboxylic acid ethyl ester
2,6,6-TRIMETHYL-1-(ETHOXYCARBONYL)CYCLOHEXA-1,3-DIENERefChem:72544DTXCID8038934KYEZYLFPHRVFBF-UHFFFAOYSA-NSCHEMBL754466Ethyl 2,6,6-trimethylcyclohexa-1,3-ene-1-carboxylateCHEMBL4473713AKOS006274165
Database identifiers
- CAS
35044-59-8- PubChem CID
- 118201
- DTXSID
DTXSID6067884- ChEMBL
CHEMBL4473713- UNII
- FZ10F6BJB5
- EC Number
- 252-335-9
- Nikkaji
- J289.889F
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 295
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Ethyl 2,6,6-trimethylcyclohexa-1,3-ene-1-carboxylate) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 93 · 93-95 °C(Press: 11 Torr)
- Density
- 0.963 · 0.963±0.06 g/cm3(Predicted)
- vapor pressure
- 25.86 Pa · 25.86Pa at 25℃
- Odor
- 10 % · at 10.00 % in dipropylene glycol. fresh natural herbal damascon rose apple woody
- Odor Type
- floral
- Water Solubility
- 78.5 mg/L · 78.5mg/L at 20℃
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 3.9 at · 3.9 at 35℃
- FDA UNII
- 10 F6BJB5 · FZ10F6BJB5
- EPA Substance Registry System
- 1 · 1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester (35044-59-8)
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 13.2% (204 of 1542) of reports.
Warning
H317 (86.8%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1542 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
REACH registered substance: Ethyl 2,6,6-trimethylcyclohexa-1,3-ene-1-carboxylate (EC: 252-335-9)
1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Sens. 1B (86.8%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H412
- REACH Registrations
- Active
- Precautionary statements
- P273-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Uses & manufacturing
Household ProductsInformation on 2 consumer products that contain Ethyl 2,6,6-trimethylcyclohexa-1,3-ene-1-carboxylateââ¬Â¨ in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester: ACTIVE
Related reactions
1 records
Compound notes
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